1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(4-methoxy-2-methylphenyl)urea

• ChemBase编号: 744092
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-7-6-8-16(11-14)19(23(3)4)13-21-20(24)22-18-10-9-17(25-5)12-15(18)2/h6-12,19H,13H2,1-5H3,(H2,21,22,24)
• InChIKey: GBPSMEYDLWIZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(4-methoxy-2-methylphenyl)urea
• IUPAC传统名: 1-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(4-methoxy-2-methylphenyl)urea
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-N'-(4-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.424646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0631387
• LogD (pH = 7.4): 2.8353407
• Log P: 3.773143
• 摩尔折射率: 103.3419 cm^3
• 极化性: 39.03687 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -4.96
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6